element(s): ['C', 'Si'] AFLOW prototype label: AB_hP10_156_2a2bc_2a2bc Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '4.090201', '0.15006489', '0.75008767', '0.00011035469', '0.59980949', '0.54971634', '0.9503951', '0.39975113', '0.80010106', '0.34996937', '0.19994208'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.5006489e-01] [3.3333333e-01 6.6666667e-01 7.5008767e-01] [0.0000000e+00 0.0000000e+00 5.4971634e-01] [0.0000000e+00 0.0000000e+00 9.5039510e-01] [6.6666667e-01 3.3333333e-01 3.4996937e-01] [3.3333333e-01 6.6666667e-01 1.1035469e-04] [3.3333333e-01 6.6666667e-01 5.9980949e-01] [0.0000000e+00 0.0000000e+00 3.9975113e-01] [0.0000000e+00 0.0000000e+00 8.0010106e-01] [6.6666667e-01 3.3333333e-01 1.9994208e-01]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 12.6559]] ========================================= Step Time Energy fmax BFGS: 0 15:23:52 -64.106209 0.2511 BFGS: 1 15:23:52 -64.108470 0.2073 BFGS: 2 15:23:52 -64.112785 0.1486 BFGS: 3 15:23:52 -64.115596 0.1725 BFGS: 4 15:23:52 -64.118806 0.1211 BFGS: 5 15:23:52 -64.119400 0.0442 BFGS: 6 15:23:52 -64.119471 0.0099 BFGS: 7 15:23:52 -64.119483 0.0113 BFGS: 8 15:23:52 -64.119495 0.0114 BFGS: 9 15:23:52 -64.119501 0.0093 BFGS: 10 15:23:52 -64.119505 0.0067 BFGS: 11 15:23:52 -64.119512 0.0106 BFGS: 12 15:23:52 -64.119523 0.0150 BFGS: 13 15:23:52 -64.119535 0.0136 BFGS: 14 15:23:52 -64.119541 0.0069 BFGS: 15 15:23:52 -64.119543 0.0026 BFGS: 16 15:23:52 -64.119543 0.0027 BFGS: 17 15:23:52 -64.119544 0.0029 BFGS: 18 15:23:52 -64.119545 0.0023 BFGS: 19 15:23:52 -64.119546 0.0012 BFGS: 20 15:23:52 -64.119546 0.0002 BFGS: 21 15:23:52 -64.119546 0.0000 BFGS: 22 15:23:52 -64.119546 0.0000 BFGS: 23 15:23:52 -64.119546 0.0000 BFGS: 24 15:23:52 -64.119546 0.0000 BFGS: 25 15:23:52 -64.119546 0.0000 BFGS: 26 15:23:52 -64.119546 0.0000 BFGS: 27 15:23:52 -64.119546 0.0000 BFGS: 28 15:23:52 -64.119546 0.0000 BFGS: 29 15:23:52 -64.119546 0.0000 BFGS: 30 15:23:52 -64.119546 0.0000 BFGS: 31 15:23:52 -64.119546 0.0000 BFGS: 32 15:23:52 -64.119546 0.0000 BFGS: 33 15:23:52 -64.119546 0.0000 BFGS: 34 15:23:52 -64.119546 0.0000 BFGS: 35 15:23:52 -64.119546 0.0000 BFGS: 36 15:23:52 -64.119546 0.0000 BFGS: 37 15:23:52 -64.119546 0.0000 BFGS: 38 15:23:52 -64.119546 0.0000 BFGS: 39 15:23:52 -64.119546 0.0000 BFGS: 40 15:23:52 -64.119546 0.0000 BFGS: 41 15:23:52 -64.119546 0.0000 BFGS: 42 15:23:52 -64.119546 0.0000 BFGS: 43 15:23:52 -64.119546 0.0000 BFGS: 44 15:23:52 -64.119546 0.0000 BFGS: 45 15:23:52 -64.119546 0.0000 BFGS: 46 15:23:52 -64.119546 0.0000 BFGS: 47 15:23:52 -64.119546 0.0000 BFGS: 48 15:23:52 -64.119546 0.0000 BFGS: 49 15:23:52 -64.119546 0.0000 BFGS: 50 15:23:52 -64.119546 0.0000 BFGS: 51 15:23:52 -64.119546 0.0000 BFGS: 52 15:23:52 -64.119546 0.0000 Minimization converged after 52 steps. Maximum force component: 9.58795265404433e-09 eV/Angstrom Maximum stress component: 1.298388814755083e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 1.49994749e-01] [3.33333330e-01 6.66666670e-01 7.49994748e-01] [9.99999997e-01 3.33333328e-09 5.49994748e-01] [9.99999997e-01 3.33333328e-09 9.49994748e-01] [6.66666663e-01 3.33333337e-01 3.49994749e-01] [3.33333330e-01 6.66666670e-01 9.99994749e-01] [3.33333330e-01 6.66666670e-01 5.99994748e-01] [9.99999997e-01 3.33333328e-09 3.99994748e-01] [9.99999997e-01 3.33333328e-09 7.99994748e-01] [6.66666663e-01 3.33333337e-01 1.99994749e-01]] cellpar = Cell([[3.0830003376958697, -1.2445253919452343e-19, -1.7371342943525612e-41], [-1.5415001688479348, 2.669956612320627, -3.070466662308633e-39], [-7.097695676506496e-41, 7.869203812575892e-39, 12.586296173672524]]) forces = [[-2.02671536e-31 -5.25180524e-48 -8.41301739e-09] [-5.40686229e-50 5.99457954e-48 9.58795265e-09] [-1.71885387e-50 1.90569053e-48 3.04803205e-09] [-1.52189820e-50 1.68732609e-48 2.69877187e-09] [ 4.34687020e-50 -4.81936802e-48 -7.70827580e-09] [ 2.96728444e-50 -3.28982350e-48 -5.26186561e-09] [-5.36844102e-50 5.95198195e-48 9.51982049e-09] [ 5.32080136e-52 -5.89916394e-50 -9.43534140e-11] [-3.49415760e-50 3.87396692e-48 6.19616625e-09] [-1.01335768e-31 -5.98127857e-48 -9.57322133e-09]] stress = [-2.98998097e-12 -2.98998097e-12 1.29838881e-11 -9.31854857e-50 -3.80587526e-50 -5.36432526e-28] energy per atom = -6.411954566869776 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0